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Compound Detail

CHEMBL342252

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CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342252
Phase Preclinical
Structure Type BOTH
InChI Key DQDBCHHEIKQPJD-CSJNAZMVSA-N
8
Targets
29
Activities
4
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

817.0
MW (Da)
-1.10
ALogP
10
HBA
13
HBD
344.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H64N12O8
MW 817.01
Aromatic Rings 1
Heavy Atoms 58
NP-Likeness 0.16

Activity Summary

Ki 11 meas. best 10.74
Kd 9 meas. best 9.8
IC50 6 meas. best 9.52
EC50 3 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neurotensin receptor type 1
CHEMBL3027
 EC50 11.0 11.0 0.0 1
Neurotensin receptor type 1
CHEMBL3570
 Ki 10.74 10.2533 0.0 3
Neurotensin receptor type 1
CHEMBL4123
 Ki 9.85 9.428 0.1 5
Neurotensin receptor type 1
CHEMBL4123
 Kd 9.8 9.285 0.2 8
Unchecked
CHEMBL612545
 Ki 9.64 9.02 0.2 2
Neurotensin receptor type 1
CHEMBL4123
 IC50 9.52 9.185 0.3 2
Neurotensin receptor type 1
CHEMBL4123
 EC50 9.0 9.0 1.0 1
Neurotensin receptor type 2
CHEMBL2514
 Kd 8.85 8.85 1.4 1
Neurotensin receptor type 2
CHEMBL2514
 IC50 8.57 8.57 2.7 1
HT-29
CHEMBL384
 EC50 8.38 8.38 4.2 1
Neurotensin receptor type 2
CHEMBL5106
 IC50 8.27 8.27 5.4 1
Neurotensin receptor type 1
CHEMBL3027
 IC50 8.0 8.0 10.0 1
Neurotensin receptor type 2
CHEMBL5106
 Ki 7.48 7.48 33.0 1
Sortilin
CHEMBL3091
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.09833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neurotensin receptor type 1 EC50 = 0.01 nM 11.0 Agonist activity at rat NTS1 stably expressed in CHOK1 cells assessed as inducti... 24856674
Neurotensin receptor type 1 Ki = 0.018 nM 10.74 Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonat... -
Neurotensin receptor type 1 Ki = 0.018 nM 10.74 Binding affinity to NTR1 in mouse brain membrane 18276136
Neurotensin receptor type 1 Ki = 0.14 nM 9.85 Binding affinity to human NTR1 19290594
Neurotensin receptor type 1 Kd = 0.16 nM 9.8 In vitro inhibition of [3H]-NT binding to human striatal Neurotensin receptor 1 15481995
Unchecked Ki = 0.23 nM 9.64 Displacement of [3H]neurotensin from pig NTR1 18276136
Neurotensin receptor type 1 Ki = 0.27 nM 9.57 In vitro inhibition of [3H]NT binding to porcine striatal Neurotensin receptor 1 15481995
Neurotensin receptor type 1 Ki = 0.29 nM 9.54 Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells 24160350
Neurotensin receptor type 1 IC50 = 0.3 nM 9.52 Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to huma... 12954066
Neurotensin receptor type 1 Kd = 0.46 nM 9.34 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 F136A mutant e... 18809332
Neurotensin receptor type 1 Kd = 0.47 nM 9.33 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 I329G mutant e... 18809332
Neurotensin receptor type 1 Ki = 0.52 nM 9.28 Binding affinity for Neurotensin Receptor -
Neurotensin receptor type 1 Kd = 0.63 nM 9.2 Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells 18809332
Neurotensin receptor type 1 Ki = 0.63 nM 9.2 Displacement of [3H]NT(8-13) from wild type human NTR1 expressed in HEK293 cells 18809332
Neurotensin receptor type 1 Kd = 0.64 nM 9.19 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 H131A mutant e... 18809332
Neurotensin receptor type 1 Kd = 0.64 nM 9.19 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 P133A mutant e... 18809332
Neurotensin receptor type 1 Kd = 0.74 nM 9.13 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 F127A mutant e... 18809332
Neurotensin receptor type 1 Kd = 0.8 nM 9.1 Displacement of [3H]NT(8-13) from human NTR1 extracellular loop 1 YIS328-330AAA ... 18809332
Neurotensin receptor type 1 EC50 = 1.0 nM 9.0 Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellu... 19290594
Neurotensin receptor type 1 Ki = 1.05 nM 8.98 Displacement of [125I]I-Tyr(3)NT from human NTR1 19290594

Literature References

PubMed DOI Target Context # Activities
18809332 10.1016/j.bmc.2008.08.051 Neurotensin receptor type 1 14
19290594 10.1021/jm801072v Neurotensin receptor type 1 4
19290594 10.1021/jm801072v Serum 4
24856674 10.1021/jm5003843 Neurotensin receptor type 2 3
7265123 10.1021/jm00136a004 Unchecked 3
19290594 10.1021/jm801072v Rattus norvegicus 2
- 10.1016/0960-894X(95)00155-M Mus musculus 2
- 10.1016/S0960-894X(00)80698-8 Neurotensin receptor type 1 2
18321036 10.1021/jm700925k Neurotensin receptor type 1 2
18276136 10.1016/j.bmcl.2008.01.110 Neurotensin receptor type 1 2
7699693 10.1021/jm00006a021 Neurotensin receptor type 1 2
24856674 10.1021/jm5003843 Neurotensin receptor type 1 2
15481995 10.1021/jm049644y Neurotensin receptor type 1 2
12954066 10.1021/jm0300633 Rattus norvegicus 1
10579853 10.1021/jm9903444 Neurotensin receptor type 1 1
12954066 10.1021/jm0300633 Neurotensin receptor type 2 1
12954066 10.1021/jm0300633 Neurotensin receptor type 1 1
- 10.1016/S0960-894X(00)80059-1 Mus musculus 1
- 10.1016/S0960-894X(00)80059-1 Unchecked 1
- 10.1016/0960-894X(95)00155-M HT-29 1

Data from ChEMBL 36 via Core Engine